#------------------------------------------------------------------------------
#$Date: 2016-02-16 03:10:39 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/21/69/7216962.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7216962
loop_
_publ_author_name
'Moriguchi, Tetsuji'
'Inoue, Megumi'
'Yasutake, Mikio'
'Sinmyozu, Teruo'
'Sakata, Kazunori'
'Tsuge, Akihiko'
_publ_section_title
;
 Preparation and structural properties of dithia[3.3.1]metacyclophanes
;
_journal_issue                   11
_journal_name_full
'Journal of the Chemical Society, Perkin Transactions 2'
_journal_page_first              2084
_journal_paper_doi               10.1039/b106154m
_journal_year                    2001
_chemical_formula_moiety         'C33 H42 O3 S2 '
_chemical_formula_sum            'C33 H42 O3 S2'
_chemical_formula_weight         550.81
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_audit_creation_date             'Fri Feb 23 17:05:15 2001'
_audit_creation_method           'by teXsan'
_cell_angle_alpha                90
_cell_angle_beta                 94.727(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.497(2)
_cell_length_b                   16.640(3)
_cell_length_c                   15.500(2)
_cell_measurement_reflns_used    12684
_cell_measurement_temperature    93.2
_cell_measurement_theta_max      27.4
_cell_measurement_theta_min      2.5
_cell_volume                     2955.2(8)
_computing_cell_refinement       PROCESS-AUTO
_computing_data_collection       PROCESS-AUTO
_computing_data_reduction        'teXsan Ver. 1.10'
_computing_publication_material  'teXsan Ver. 1.10'
_computing_structure_refinement  SHELXL97
_computing_structure_solution    SIR92
_diffrn_measurement_device_type  'Rigaku RAXIS-RAPID Imaging Plate'
_diffrn_measurement_method       ω
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.000
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            13622
_diffrn_reflns_theta_max         27.48
_diffrn_standards_decay_%        0.00
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.212
_exptl_absorpt_correction_T_max  0.979
_exptl_absorpt_correction_T_min  0.497
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(Higashi, 1995)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.238
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.100
_refine_diff_density_max         0.35
_refine_diff_density_min         -0.37
_refine_ls_extinction_coef       0.0000
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   0.845
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     343
_refine_ls_number_reflns         1914
_refine_ls_R_factor_gt           0.0740
_refine_ls_shift/su_max          0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[σ²(Fo²) + (0.0922P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.2359
_reflns_number_gt                1914
_reflns_number_total             6093
_reflns_threshold_expression     >2.0sigma(I)
_cod_data_source_file            b106154m.txt
_cod_data_source_block           '[1.3.3]OH'
_cod_original_cell_volume        2955.2(7)
_cod_original_formula_sum        'C33 H42 O3 S2 '
_cod_database_code               7216962
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
1/2-x,1/2+y,1/2-z
-x,-y,-z
1/2+x,1/2-y,1/2+z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_calc_flag
S(1) S 1.0933(1) 0.2472(1) 1.1192(1) 0.0369(5) Uani 1.00 d
S(2) S 0.6853(2) 0.5046(1) 1.2801(1) 0.0374(5) Uani 1.00 d
O(1) O 0.9103(4) 0.3970(3) 1.1531(3) 0.034(1) Uani 1.00 d
O(2) O 0.9471(3) 0.3525(3) 0.9794(3) 0.033(1) Uani 1.00 d
O(3) O 0.7422(4) 0.4937(3) 0.9965(3) 0.035(1) Uani 1.00 d
C(1) C 0.8613(5) 0.3861(4) 1.2973(4) 0.032(2) Uani 1.00 d
C(2) C 0.8476(6) 0.3415(5) 1.3709(4) 0.035(2) Uani 1.00 d
C(3) C 0.8719(5) 0.2597(5) 1.3710(4) 0.039(2) Uani 1.00 d
C(4) C 0.9056(6) 0.2233(4) 1.2973(5) 0.037(2) Uani 1.00 d
C(5) C 0.9169(5) 0.2656(4) 1.2219(4) 0.027(1) Uani 1.00 d
C(6) C 0.8978(5) 0.3485(4) 1.2222(4) 0.030(2) Uani 1.00 d
C(7) C 0.9447(5) 0.2218(4) 1.1408(4) 0.034(2) Uani 1.00 d
C(8) C 1.0994(6) 0.2164(4) 1.0062(4) 0.038(2) Uani 1.00 d
C(9) C 0.9847(5) 0.2139(4) 0.9527(4) 0.032(2) Uani 1.00 d
C(10) C 0.9409(5) 0.1396(4) 0.9194(4) 0.031(2) Uani 1.00 d
C(11) C 0.8307(5) 0.1322(4) 0.8750(4) 0.031(2) Uani 1.00 d
C(12) C 0.7638(5) 0.2012(4) 0.8633(4) 0.028(1) Uani 1.00 d
C(13) C 0.8039(5) 0.2761(4) 0.8955(4) 0.030(2) Uani 1.00 d
C(14) C 0.9132(6) 0.2802(4) 0.9381(4) 0.030(2) Uani 1.00 d
C(15) C 0.7222(5) 0.3470(4) 0.8932(4) 0.030(2) Uani 1.00 d
C(16) C 0.6741(5) 0.3568(4) 0.9804(4) 0.029(1) Uani 1.00 d
C(17) C 0.6225(5) 0.2904(4) 1.0178(4) 0.028(1) Uani 1.00 d
C(18) C 0.5817(5) 0.2932(4) 1.1015(4) 0.029(2) Uani 1.00 d
C(19) C 0.5963(5) 0.3654(4) 1.1476(4) 0.030(2) Uani 1.00 d
C(20) C 0.6476(5) 0.4322(4) 1.1119(5) 0.035(2) Uani 1.00 d
C(21) C 0.6858(5) 0.4273(4) 1.0286(4) 0.032(2) Uani 1.00 d
C(22) C 0.6638(6) 0.5108(4) 1.1639(4) 0.038(2) Uani 1.00 d
C(23) C 0.8379(6) 0.4763(4) 1.2984(4) 0.039(2) Uani 1.00 d
C(24) C 1.0204(6) 0.4036(4) 0.9328(5) 0.047(2) Uani 1.00 d
C(25) C 0.6655(6) 0.5494(4) 0.9507(5) 0.043(2) Uani 1.00 d
C(26) C 0.7837(5) 0.0494(4) 0.8494(4) 0.033(2) Uani 1.00 d
C(27) C 0.8755(6) -0.0025(5) 0.8104(5) 0.051(2) Uani 1.00 d
C(28) C 0.6781(6) 0.0516(4) 0.7848(5) 0.045(2) Uani 1.00 d
C(29) C 0.7497(6) 0.0068(5) 0.9312(5) 0.049(2) Uani 1.00 d
C(30) C 0.5241(5) 0.2213(4) 1.1429(4) 0.031(2) Uani 1.00 d
C(31) C 0.5308(5) 0.1459(4) 1.0873(4) 0.033(2) Uani 1.00 d
C(32) C 0.5856(6) 0.2037(4) 1.2317(4) 0.039(2) Uani 1.00 d
C(33) C 0.3952(6) 0.2401(4) 1.1528(5) 0.044(2) Uani 1.00 d
H(1) H 0.9357 0.3650 1.1064 0.0404 Uiso 1.00 calc
H(2) H 0.8227 0.3671 1.4225 0.0455 Uiso 1.00 calc
H(3) H 0.8645 0.2283 1.4220 0.0473 Uiso 1.00 calc
H(4) H 0.9211 0.1663 1.2981 0.0424 Uiso 1.00 calc
H(5) H 0.9372 0.1649 1.1490 0.0419 Uiso 1.00 calc
H(6) H 0.8909 0.2373 1.0933 0.0419 Uiso 1.00 calc
H(7) H 1.1346 0.1638 1.0049 0.0502 Uiso 1.00 calc
H(8) H 1.1506 0.2528 0.9786 0.0502 Uiso 1.00 calc
H(9) H 0.9900 0.0926 0.9290 0.0405 Uiso 1.00 calc
H(10) H 0.6882 0.1988 0.8316 0.0368 Uiso 1.00 calc
H(11) H 0.7612 0.3953 0.8786 0.0381 Uiso 1.00 calc
H(12) H 0.6588 0.3382 0.8495 0.0381 Uiso 1.00 calc
H(13) H 0.6135 0.2408 0.9848 0.0354 Uiso 1.00 calc
H(14) H 0.5717 0.3689 1.2059 0.0384 Uiso 1.00 calc
H(15) H 0.7315 0.5378 1.1430 0.0460 Uiso 1.00 calc
H(16) H 0.5978 0.5446 1.1485 0.0460 Uiso 1.00 calc
H(17) H 0.8802 0.5009 1.2543 0.0487 Uiso 1.00 calc
H(18) H 0.8681 0.4966 1.3531 0.0487 Uiso 1.00 calc
H(19) H 1.0894 0.3771 0.9204 0.0547 Uiso 1.00 calc
H(20) H 0.9783 0.4193 0.8786 0.0547 Uiso 1.00 calc
H(21) H 1.0389 0.4514 0.9649 0.0547 Uiso 1.00 calc
H(22) H 0.6214 0.5238 0.9021 0.0533 Uiso 1.00 calc
H(23) H 0.7058 0.5938 0.9289 0.0533 Uiso 1.00 calc
H(24) H 0.6082 0.5701 0.9875 0.0533 Uiso 1.00 calc
H(25) H 0.9434 -0.0079 0.8516 0.0614 Uiso 1.00 calc
H(26) H 0.9005 0.0205 0.7591 0.0614 Uiso 1.00 calc
H(27) H 0.8463 -0.0553 0.7980 0.0614 Uiso 1.00 calc
H(28) H 0.6506 -0.0022 0.7725 0.0548 Uiso 1.00 calc
H(29) H 0.6936 0.0771 0.7332 0.0548 Uiso 1.00 calc
H(30) H 0.6150 0.0799 0.8098 0.0548 Uiso 1.00 calc
H(31) H 0.7200 -0.0451 0.9188 0.0604 Uiso 1.00 calc
H(32) H 0.6923 0.0376 0.9585 0.0604 Uiso 1.00 calc
H(33) H 0.8172 0.0021 0.9725 0.0604 Uiso 1.00 calc
H(34) H 0.4929 0.1553 1.0309 0.0397 Uiso 1.00 calc
H(35) H 0.4922 0.1024 1.1133 0.0397 Uiso 1.00 calc
H(36) H 0.6097 0.1315 1.0817 0.0397 Uiso 1.00 calc
H(37) H 0.6664 0.1897 1.2275 0.0521 Uiso 1.00 calc
H(38) H 0.5494 0.1597 1.2593 0.0521 Uiso 1.00 calc
H(39) H 0.5841 0.2495 1.2692 0.0521 Uiso 1.00 calc
H(40) H 0.3883 0.2876 1.1887 0.0565 Uiso 1.00 calc
H(41) H 0.3567 0.1973 1.1782 0.0565 Uiso 1.00 calc
H(42) H 0.3544 0.2524 1.0973 0.0565 Uiso 1.00 calc
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.003 0.002
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.000 0.000
;International Tables for Crystallography
(1992, Vol. C, Table 6.1.1.4)
;
O O 0.011 0.006
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
S S 0.125 0.123
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C(7) S(1) C(8) 102.8(3) 1_555 1_555 yes
C(22) S(2) C(23) 102.8(3) 1_555 1_555 yes
C(14) O(2) C(24) 115.6(5) 1_555 1_555 yes
C(21) O(3) C(25) 114.0(5) 1_555 1_555 yes
C(2) C(1) C(6) 120.2(6) 1_555 1_555 yes
C(2) C(1) C(23) 119.2(6) 1_555 1_555 yes
C(6) C(1) C(23) 120.6(6) 1_555 1_555 yes
C(1) C(2) C(3) 119.4(6) 1_555 1_555 yes
C(2) C(3) C(4) 120.0(6) 1_555 1_555 yes
C(3) C(4) C(5) 122.1(6) 1_555 1_555 yes
C(4) C(5) C(6) 118.3(6) 1_555 1_555 yes
C(4) C(5) C(7) 120.1(6) 1_555 1_555 yes
C(6) C(5) C(7) 121.6(6) 1_555 1_555 yes
O(1) C(6) C(1) 116.3(6) 1_555 1_555 yes
O(1) C(6) C(5) 123.8(6) 1_555 1_555 yes
C(1) C(6) C(5) 119.8(6) 1_555 1_555 yes
S(1) C(7) C(5) 107.9(4) 1_555 1_555 yes
S(1) C(8) C(9) 115.8(5) 1_555 1_555 yes
C(8) C(9) C(10) 119.7(6) 1_555 1_555 yes
C(8) C(9) C(14) 123.5(6) 1_555 1_555 yes
C(10) C(9) C(14) 116.7(5) 1_555 1_555 yes
C(9) C(10) C(11) 122.4(6) 1_555 1_555 yes
C(10) C(11) C(12) 117.6(6) 1_555 1_555 yes
C(10) C(11) C(26) 119.8(6) 1_555 1_555 yes
C(12) C(11) C(26) 122.3(5) 1_555 1_555 yes
C(11) C(12) C(13) 121.8(5) 1_555 1_555 yes
C(12) C(13) C(14) 118.4(6) 1_555 1_555 yes
C(12) C(13) C(15) 120.1(5) 1_555 1_555 yes
C(14) C(13) C(15) 121.1(6) 1_555 1_555 yes
O(2) C(14) C(9) 118.1(5) 1_555 1_555 yes
O(2) C(14) C(13) 118.1(6) 1_555 1_555 yes
C(9) C(14) C(13) 123.1(6) 1_555 1_555 yes
C(13) C(15) C(16) 109.8(5) 1_555 1_555 yes
C(15) C(16) C(17) 118.9(6) 1_555 1_555 yes
C(15) C(16) C(21) 123.1(6) 1_555 1_555 yes
C(17) C(16) C(21) 117.8(6) 1_555 1_555 yes
C(16) C(17) C(18) 122.4(6) 1_555 1_555 yes
C(17) C(18) C(19) 117.5(6) 1_555 1_555 yes
C(17) C(18) C(30) 123.0(6) 1_555 1_555 yes
C(19) C(18) C(30) 119.5(6) 1_555 1_555 yes
C(18) C(19) C(20) 121.2(6) 1_555 1_555 yes
C(19) C(20) C(21) 119.6(6) 1_555 1_555 yes
C(19) C(20) C(22) 120.4(6) 1_555 1_555 yes
C(21) C(20) C(22) 120.0(6) 1_555 1_555 yes
O(3) C(21) C(16) 120.2(6) 1_555 1_555 yes
O(3) C(21) C(20) 118.3(6) 1_555 1_555 yes
C(16) C(21) C(20) 121.5(6) 1_555 1_555 yes
S(2) C(22) C(20) 118.4(5) 1_555 1_555 yes
S(2) C(23) C(1) 115.0(4) 1_555 1_555 yes
C(11) C(26) C(27) 111.9(5) 1_555 1_555 yes
C(11) C(26) C(28) 113.6(6) 1_555 1_555 yes
C(11) C(26) C(29) 108.2(5) 1_555 1_555 yes
C(27) C(26) C(28) 107.2(5) 1_555 1_555 yes
C(27) C(26) C(29) 107.4(6) 1_555 1_555 yes
C(28) C(26) C(29) 108.3(5) 1_555 1_555 yes
C(18) C(30) C(31) 111.2(5) 1_555 1_555 yes
C(18) C(30) C(32) 110.1(5) 1_555 1_555 yes
C(18) C(30) C(33) 109.7(5) 1_555 1_555 yes
C(31) C(30) C(32) 108.1(5) 1_555 1_555 yes
C(31) C(30) C(33) 108.5(5) 1_555 1_555 yes
C(32) C(30) C(33) 109.2(5) 1_555 1_555 yes
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
S(1) C(7) 1.817(7) yes
S(1) C(8) 1.832(7) yes
S(2) C(22) 1.801(7) yes
S(2) C(23) 1.816(7) yes
O(1) C(6) 1.357(8) yes
O(2) C(14) 1.403(8) yes
O(2) C(24) 1.433(9) yes
O(3) C(21) 1.394(8) yes
O(3) C(25) 1.426(8) yes
C(1) C(2) 1.380(10) yes
C(1) C(6) 1.414(9) yes
C(1) C(23) 1.525(10) yes
C(2) C(3) 1.39(1) yes
C(3) C(4) 1.38(1) yes
C(4) C(5) 1.380(9) yes
C(5) C(6) 1.398(9) yes
C(5) C(7) 1.509(9) yes
C(8) C(9) 1.500(9) yes
C(9) C(10) 1.416(9) yes
C(9) C(14) 1.384(9) yes
C(10) C(11) 1.396(9) yes
C(11) C(12) 1.385(9) yes
C(11) C(26) 1.521(9) yes
C(12) C(13) 1.406(9) yes
C(13) C(14) 1.373(9) yes
C(13) C(15) 1.506(9) yes
C(15) C(16) 1.510(9) yes
C(16) C(17) 1.403(9) yes
C(16) C(21) 1.391(9) yes
C(17) C(18) 1.415(9) yes
C(18) C(19) 1.401(9) yes
C(18) C(30) 1.534(9) yes
C(19) C(20) 1.394(9) yes
C(20) C(21) 1.399(10) yes
C(20) C(22) 1.538(10) yes
C(26) C(27) 1.526(10) yes
C(26) C(28) 1.508(9) yes
C(26) C(29) 1.53(1) yes
C(30) C(31) 1.528(9) yes
C(30) C(32) 1.523(9) yes
C(30) C(33) 1.535(9) yes
loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_site_symmetry_2
S(1) C(33) 3.470(7) 1_655
O(3) C(24) 3.329(8) 3_767
C(19) C(25) 3.555(9) 3_667
C(23) C(31) 3.597(9) 2_657
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
S(1) C(7) C(5) C(4) -109.6(6) 1_555 1_555 1_555 1_555 yes
S(1) C(7) C(5) C(6) 72.8(6) 1_555 1_555 1_555 1_555 yes
S(1) C(8) C(9) C(10) -115.4(6) 1_555 1_555 1_555 1_555 yes
S(1) C(8) C(9) C(14) 59.9(8) 1_555 1_555 1_555 1_555 yes
S(2) C(22) C(20) C(19) 30.1(8) 1_555 1_555 1_555 1_555 yes
S(2) C(22) C(20) C(21) -149.1(5) 1_555 1_555 1_555 1_555 yes
S(2) C(23) C(1) C(2) -81.9(7) 1_555 1_555 1_555 1_555 yes
S(2) C(23) C(1) C(6) 98.8(6) 1_555 1_555 1_555 1_555 yes
O(1) C(6) C(1) C(2) -179.3(5) 1_555 1_555 1_555 1_555 yes
O(1) C(6) C(1) C(23) 0.0(8) 1_555 1_555 1_555 1_555 yes
O(1) C(6) C(5) C(4) 177.6(5) 1_555 1_555 1_555 1_555 yes
O(1) C(6) C(5) C(7) -4.7(9) 1_555 1_555 1_555 1_555 yes
O(2) C(14) C(9) C(8) -3.5(10) 1_555 1_555 1_555 1_555 yes
O(2) C(14) C(9) C(10) 172.0(6) 1_555 1_555 1_555 1_555 yes
O(2) C(14) C(13) C(12) -172.2(6) 1_555 1_555 1_555 1_555 yes
O(2) C(14) C(13) C(15) -0.2(9) 1_555 1_555 1_555 1_555 yes
O(3) C(21) C(16) C(15) 1.3(9) 1_555 1_555 1_555 1_555 yes
O(3) C(21) C(16) C(17) 176.5(5) 1_555 1_555 1_555 1_555 yes
O(3) C(21) C(20) C(19) -176.7(5) 1_555 1_555 1_555 1_555 yes
O(3) C(21) C(20) C(22) 2.4(8) 1_555 1_555 1_555 1_555 yes
C(1) C(2) C(3) C(4) -2.0(9) 1_555 1_555 1_555 1_555 yes
C(1) C(6) C(5) C(4) -3.5(8) 1_555 1_555 1_555 1_555 yes
C(1) C(6) C(5) C(7) 174.1(5) 1_555 1_555 1_555 1_555 yes
C(1) C(23) S(2) C(22) -87.5(5) 1_555 1_555 1_555 1_555 yes
C(2) C(1) C(6) C(5) 1.8(9) 1_555 1_555 1_555 1_555 yes
C(2) C(3) C(4) C(5) 0.2(10) 1_555 1_555 1_555 1_555 yes
C(3) C(2) C(1) C(6) 1.0(9) 1_555 1_555 1_555 1_555 yes
C(3) C(2) C(1) C(23) -178.3(6) 1_555 1_555 1_555 1_555 yes
C(3) C(4) C(5) C(6) 2.6(9) 1_555 1_555 1_555 1_555 yes
C(3) C(4) C(5) C(7) -175.1(6) 1_555 1_555 1_555 1_555 yes
C(5) C(6) C(1) C(23) -178.9(5) 1_555 1_555 1_555 1_555 yes
C(5) C(7) S(1) C(8) -163.7(4) 1_555 1_555 1_555 1_555 yes
C(7) S(1) C(8) C(9) 24.6(6) 1_555 1_555 1_555 1_555 yes
C(8) C(9) C(10) C(11) 174.8(6) 1_555 1_555 1_555 1_555 yes
C(8) C(9) C(14) C(13) -174.1(6) 1_555 1_555 1_555 1_555 yes
C(9) C(10) C(11) C(12) 0.6(10) 1_555 1_555 1_555 1_555 yes
C(9) C(10) C(11) C(26) -173.5(6) 1_555 1_555 1_555 1_555 yes
C(9) C(14) O(2) C(24) 89.0(7) 1_555 1_555 1_555 1_555 yes
C(9) C(14) C(13) C(12) -1.6(10) 1_555 1_555 1_555 1_555 yes
C(9) C(14) C(13) C(15) 170.4(6) 1_555 1_555 1_555 1_555 yes
C(10) C(9) C(14) C(13) 1.4(10) 1_555 1_555 1_555 1_555 yes
C(10) C(11) C(12) C(13) -0.8(10) 1_555 1_555 1_555 1_555 yes
C(10) C(11) C(26) C(27) -44.9(8) 1_555 1_555 1_555 1_555 yes
C(10) C(11) C(26) C(28) -166.5(6) 1_555 1_555 1_555 1_555 yes
C(10) C(11) C(26) C(29) 73.2(7) 1_555 1_555 1_555 1_555 yes
C(11) C(10) C(9) C(14) -0.9(10) 1_555 1_555 1_555 1_555 yes
C(11) C(12) C(13) C(14) 1.2(10) 1_555 1_555 1_555 1_555 yes
C(11) C(12) C(13) C(15) -170.9(6) 1_555 1_555 1_555 1_555 yes
C(12) C(11) C(26) C(27) 141.3(6) 1_555 1_555 1_555 1_555 yes
C(12) C(11) C(26) C(28) 19.7(9) 1_555 1_555 1_555 1_555 yes
C(12) C(11) C(26) C(29) -100.6(7) 1_555 1_555 1_555 1_555 yes
C(12) C(13) C(15) C(16) 97.8(7) 1_555 1_555 1_555 1_555 yes
C(13) C(12) C(11) C(26) 173.2(6) 1_555 1_555 1_555 1_555 yes
C(13) C(14) O(2) C(24) -99.9(7) 1_555 1_555 1_555 1_555 yes
C(13) C(15) C(16) C(17) -52.1(7) 1_555 1_555 1_555 1_555 yes
C(13) C(15) C(16) C(21) 123.1(6) 1_555 1_555 1_555 1_555 yes
C(14) C(13) C(15) C(16) -74.0(8) 1_555 1_555 1_555 1_555 yes
C(15) C(16) C(17) C(18) 176.1(5) 1_555 1_555 1_555 1_555 yes
C(15) C(16) C(21) C(20) -175.3(6) 1_555 1_555 1_555 1_555 yes
C(16) C(17) C(18) C(19) -1.1(9) 1_555 1_555 1_555 1_555 yes
C(16) C(17) C(18) C(30) 179.4(5) 1_555 1_555 1_555 1_555 yes
C(16) C(21) O(3) C(25) 93.4(7) 1_555 1_555 1_555 1_555 yes
C(16) C(21) C(20) C(19) -0.1(9) 1_555 1_555 1_555 1_555 yes
C(16) C(21) C(20) C(22) 179.0(5) 1_555 1_555 1_555 1_555 yes
C(17) C(16) C(21) C(20) -0.1(9) 1_555 1_555 1_555 1_555 yes
C(17) C(18) C(19) C(20) 0.9(9) 1_555 1_555 1_555 1_555 yes
C(17) C(18) C(30) C(31) 6.9(8) 1_555 1_555 1_555 1_555 yes
C(17) C(18) C(30) C(32) 126.7(6) 1_555 1_555 1_555 1_555 yes
C(17) C(18) C(30) C(33) -113.1(6) 1_555 1_555 1_555 1_555 yes
C(18) C(17) C(16) C(21) 0.7(9) 1_555 1_555 1_555 1_555 yes
C(18) C(19) C(20) C(21) -0.3(9) 1_555 1_555 1_555 1_555 yes
C(18) C(19) C(20) C(22) -179.4(5) 1_555 1_555 1_555 1_555 yes
C(19) C(18) C(30) C(31) -172.7(5) 1_555 1_555 1_555 1_555 yes
C(19) C(18) C(30) C(32) -52.9(7) 1_555 1_555 1_555 1_555 yes
C(19) C(18) C(30) C(33) 67.3(7) 1_555 1_555 1_555 1_555 yes
C(20) C(19) C(18) C(30) -179.6(5) 1_555 1_555 1_555 1_555 yes
C(20) C(21) O(3) C(25) -89.9(7) 1_555 1_555 1_555 1_555 yes
C(20) C(22) S(2) C(23) 78.6(5) 1_555 1_555 1_555 1_555 yes
